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E-raamat: Computer-Based Structure Elucidation from Spectral Data: The Art of Solving Problems

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  • Formaat: PDF+DRM
  • Sari: Lecture Notes in Chemistry 89
  • Ilmumisaeg: 27-Feb-2015
  • Kirjastus: Springer-Verlag Berlin and Heidelberg GmbH & Co. K
  • Keel: eng
  • ISBN-13: 9783662464021
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Computer-Based Structure Elucidation from Spectral Data: The Art of Solving ProblemsSuurem pilt
  • Formaat: PDF+DRM
  • Sari: Lecture Notes in Chemistry 89
  • Ilmumisaeg: 27-Feb-2015
  • Kirjastus: Springer-Verlag Berlin and Heidelberg GmbH & Co. K
  • Keel: eng
  • ISBN-13: 9783662464021
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Here, the authors introduce readers to solving molecular structure elucidation problems using the expert system ACD/Structure Elucidator. They explain in detail the concepts of the Computer-Assisted Structure Elucidation (CASE) approach and point out the crucial role of understanding the axiomatic nature of the data used to deduce the structure. Aspects covered include the main blocks of the expert system and essential features of the mathematical algorithms used. Graduate and PhD students as well as practicing chemists are provided with a detailed explanation of the various practical approaches depending on available spectral data peculiarities and the complexity of the unknown structure. This is supported by a large number of real-world completed examples, most of which are related to the structure elucidation of natural product molecules containing unusual skeletons. Dedicated software and further supplementary material are available at www.acdlabs.com/resources.

Arvustused

The book is primarily an instruction manual for the ACD/Structure Elucidator software, clearly different from educational books for the basic understanding of spectrastructure relationships. For users of the Structure Elucidator software, e.g., Ph.D. students and practicing chemists who are familiar with the basic principles of molecular spectroscopy and with experience in structure elucidation, the book is strongly recommended. This is the most comprehensive valuable resource for anyone using the ACD/Structure Elucidator. (Reinhard Meusinger, Analytical and Bioanalytical Chemistry, Vol. 408, 2016)

Part I The Structure Elucidator Expert System
1 Fundamentals of Structure Elucidator System
3(50)
1.1 How Does the Structure Elucidator System Work?
3(10)
1.1.1 Introduction
3(8)
1.1.2 Principle Flow Diagram of Structure Elucidator
11(2)
1.2 Logical Basis of the Spectroscopic Structure Elucidation
13(13)
1.2.1 Axioms and Hypotheses Based on Characteristic Spectral Features
13(5)
1.2.2 Axioms and Hypotheses of 2D NMR Spectroscopy
18(5)
1.2.3 Structural Hypotheses Necessary for the Assembly of Structures
23(1)
1.2.4 Properties of Information Used for the Structure Elucidation
24(2)
1.3 The Knowledge Base of the Structure Elucidator
26(9)
1.3.1 Structure and Content of Factual Knowledge ACD/NMR Database
27(2)
1.3.2 Structure Searching Using a 13C NMR Spectrum
29(1)
1.3.3 Composition of Axiomatic Knowledge
30(5)
1.4 NMR Prediction in the Structure Elucidator System
35(12)
1.4.1 13C NMR Chemical Shift Prediction
37(9)
1.4.2 Prediction of 1H NMR Spectra
46(1)
1.5 Determination of Relative Stereochemistry
47(6)
References
49(4)
2 Strategies of Structure Elucidation
53(46)
2.1 Data Input, Processing, and Forming of a Molecular Connectivity Diagram
53(12)
2.1.1 Data Used for Structure Elucidation
54(1)
2.1.2 Molecular Formula
55(3)
2.1.3 Forming the Molecular Connectivity Diagram
58(3)
2.1.4 Checking the MCD for Consistency
61(4)
2.2 Modes of the Structure Generation
65(16)
2.2.1 The "Common" 2D NMR Mode
67(9)
2.2.2 Application of Fragments in Combination with 2D NMR Data
76(5)
2.3 Nonstandard Correlations and Fuzzy Structure Generation
81(18)
2.3.1 Challenge of Nonstandard Spectral Responses
81(2)
2.3.2 Solving Problems Using Fuzzy Structure Generation
83(2)
2.3.3 Modes of Fuzzy Structure Generation
85(5)
2.3.4 The Strategy of Applying Fuzzy Structure Generation
90(4)
2.3.5 Is There an Alternative to Fuzzy Structure Generation?
94(1)
References
94(5)
Part II Getting Started with Structure Elucidator
3 Simple Examples of Structure Elucidation
99(84)
3.1 Challenge 1
101(8)
3.2 Challenge 2
109(5)
3.3 Challenge 3
114(3)
3.4 Challenge 4
117(4)
3.5 Challenge 5
121(3)
3.6 Challenge 6
124(2)
3.7 Challenge 7
126(2)
3.8 Challenge 8
128(3)
3.9 Challenge 9
131(4)
3.10 Challenge 10
135(3)
3.11 Challenge 11
138(3)
3.12 Challenge 12
141(2)
3.13 Challenge 13
143(2)
3.14 Challenge 14
145(4)
3.15 Challenge 15
149(3)
3.16 Challenge 16
152(3)
3.17 Challenge 17
155(4)
3.18 Challenge 18
159(2)
3.19 Challenge 19
161(6)
3.20 Challenge 20
167(4)
3.21 Challenge 21
171(4)
3.22 Challenge 22
175(8)
References
180(3)
Part III Solution of Real World Problems
4 Structure Elucidation Using Strict Structure Generation
183(124)
4.1 Costatol D
183(4)
4.2 Ilesane
187(3)
4.3 Indotertine A
190(4)
4.4 Trefolane A
194(3)
4.5 Spirobacillene A
197(3)
4.6 Spirobacillene B
200(2)
4.7 Lycojaponicumin D
202(3)
4.8 Aquatolide
205(4)
4.9 Rubesanolide A
209(4)
4.10 Oxo-agelasine D
213(3)
4.11 Chipericumin A
216(3)
4.12 Ascidia SAAF
219(4)
4.13 Hunanamycin A
223(3)
4.14 Periconiasin
226(3)
4.15 Daphmacromine A
229(4)
4.16 Eryngiolide A
233(3)
4.17 Asperjinone
236(5)
4.18 Marinoquinoline F
241(3)
4.19 Schilancitrilactone A
244(4)
4.20 Isocorniculatolide A
248(2)
4.21 Paecilin A
250(3)
4.22 Lycojaponicumin A
253(4)
4.23 Virosaine
257(4)
4.24 Geralcin A
261(5)
4.25 Methoxygeissospermidine
266(4)
4.26 Peptidolipin B
270(4)
4.27 Cordyheptapeptide C
274(5)
4.28 Pipestelide C
279(4)
4.29 Tetrabrominated Diphenyl Ether
283(5)
4.30 Indole Alkaloid
288(3)
4.31 Barmumycin
291(4)
4.32 Schizocommunin
295(5)
4.33 Epohelmin A
300(7)
References
304(3)
5 Problems Solved Using Fuzzy Structure Generation
307(138)
5.1 Gymnopalyne A
307(4)
5.2 Harzianone
311(4)
5.3 Mandelalide A
315(3)
5.4 Puberunine
318(2)
5.5 Ternifolide A
320(2)
5.6 Strophasterol A
322(3)
5.7 Aphanamixoid A
325(4)
5.8 Schiglautone A
329(2)
5.9 Pallambin A
331(4)
5.10 Cristaxenicin A
335(1)
5.11 Juniperolide A
336(7)
5.12 Ligerin
343(3)
5.13 Phosphoiodyn A
346(6)
5.14 (2S,3R)-2,3-Epoxy-2,3-Dihydro-8-Hydroxylapachol
352(3)
5.15 Aetheramide
355(3)
5.16 Geranylphenazinediol
358(6)
5.17 Strynuxline A
364(5)
5.18 Hyaladione
369(5)
5.19 Epipancratistatin
374(4)
5.20 Erythrolic Acid
378(2)
5.21 Farilhydrazone
380(4)
5.22 Physangulidine A
384(4)
5.23 Protuboxepin A
388(3)
5.24 Jatrophalactam
391(5)
5.25 Psammaplysin I
396(6)
5.26 Lasionectrin
402(7)
5.27 Phomentrioloxin
409(4)
5.28 Perenniporide A
413(5)
5.29 Spiroindimicin B
418(5)
5.30 Goniomedine A
423(6)
5.31 Aplidiopsamine A
429(3)
5.32 Polypropionate
432(6)
5.33 Aziridine
438(7)
References
442(3)
Glossary 445
Prof. Dr. Mikhail Elyashberg mikhail.elyashberg@gmail.com Antony Williams Kirill Blinov
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